| 34 |
|
} |
| 35 |
|
|
| 36 |
|
bool SSDAtomVisitor::isSSDAtom(const string&atomType) { |
| 37 |
< |
vector<string>::iterator strIter; |
| 37 |
> |
std::vector<string>::iterator strIter; |
| 38 |
|
|
| 39 |
|
for( strIter = ssdAtomType.begin(); strIter != ssdAtomType.end(); |
| 40 |
|
++strIter ) |
| 45 |
|
} |
| 46 |
|
|
| 47 |
|
void SSDAtomVisitor::visit(DirectionalAtom *datom) { |
| 48 |
< |
vector<AtomInfo *>atoms; |
| 48 |
> |
std::vector<AtomInfo *>atoms; |
| 49 |
|
|
| 50 |
|
//we need to convert SSD into 4 differnet atoms |
| 51 |
|
//one oxygen atom, two hydrogen atoms and one pseudo atom which is the center of the mass |
| 157 |
|
setVisited(datom); |
| 158 |
|
} |
| 159 |
|
|
| 160 |
< |
const string SSDAtomVisitor::toString() { |
| 160 |
> |
const std::string SSDAtomVisitor::toString() { |
| 161 |
|
char buffer[65535]; |
| 162 |
< |
string result; |
| 162 |
> |
std::string result; |
| 163 |
|
|
| 164 |
|
sprintf(buffer, |
| 165 |
|
"------------------------------------------------------------------\n"); |
| 220 |
|
return; |
| 221 |
|
|
| 222 |
|
pos = datom->getPos(); |
| 223 |
< |
u = datom->getUnitVector(); |
| 223 |
> |
u = datom->getElectroFrame().getColumn(3); |
| 224 |
|
|
| 225 |
|
atomData = new AtomData; |
| 226 |
|
atomData->setID("ATOMDATA"); |
| 241 |
|
setVisited(datom); |
| 242 |
|
} |
| 243 |
|
|
| 244 |
< |
const string DefaultAtomVisitor::toString() { |
| 244 |
> |
const std::string DefaultAtomVisitor::toString() { |
| 245 |
|
char buffer[65535]; |
| 246 |
< |
string result; |
| 246 |
> |
std::string result; |
| 247 |
|
|
| 248 |
|
sprintf(buffer, |
| 249 |
|
"------------------------------------------------------------------\n"); |
